2-(3-Oxo-2H-[1,2,4]triazino[5,6-b]indol-5(3H)-yl)acetic Acid

ID: ALA4582264

Chembl Id: CHEMBL4582264

PubChem CID: 154732246

Max Phase: Preclinical

Molecular Formula: C11H8N4O3

Molecular Weight: 244.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)Cn1c2ccccc2c2n[nH]c(=O)nc21

Standard InChI:  InChI=1S/C11H8N4O3/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)

Standard InChI Key:  QCXGAVTUFVFJIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4582264

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.21

Molecular Weight (Monoisotopic): 244.0596

AlogP: 0.36

#Rotatable Bonds: 2

Polar Surface Area: 100.87

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.71

CX Basic pKa: ┄

CX LogP: 0.12

CX LogD: -4.00

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -1.14

References

1. Hlaváč M, Kováčiková L, Prnová MŠ, Šramel P, Addová G, Májeková M, Hanquet G, Boháč A, Štefek M..  (2020)  Development of Novel Oxotriazinoindole Inhibitors of Aldose Reductase: Isosteric Sulfur/Oxygen Replacement in the Thioxotriazinoindole Cemtirestat Markedly Improved Inhibition Selectivity.,  63  (1): [PMID:31820975] [10.1021/acs.jmedchem.9b01747]

Source

Source(1):

• Scientific Literature